PubChemLite - 15-o-deacetylcalonectrin (C17H24O5)

Structural Information

Molecular Formula

SMILES

CC1=CC2[C@](CC1)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)CO

InChI

InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13?,14?,15-,16-,17?/m1/s1

InChIKey

DFPPNUOWRKIOKO-QLOQYZEMSA-N

Compound name

[(1R,2R,10R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.16966	169.6
[M+Na]+	331.15160	178.6
[M-H]-	307.15510	176.5
[M+NH4]+	326.19620	186.6
[M+K]+	347.12554	179.0
[M+H-H2O]+	291.15964	166.1
[M+HCOO]-	353.16058	179.4
[M+CH3COO]-	367.17623	205.0
[M+Na-2H]-	329.13705	175.3
[M]+	308.16183	175.4
[M]-	308.16293	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.16966

169.6

[M+Na]+

331.15160

178.6

[M-H]-

307.15510

176.5

[M+NH4]+

326.19620

186.6

[M+K]+

347.12554

179.0

[M+H-H2O]+

291.15964

166.1

[M+HCOO]-

353.16058

179.4

[M+CH3COO]-

367.17623

205.0

[M+Na-2H]-

329.13705

175.3

[M]+

308.16183

175.4

[M]-

308.16293

175.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

15-o-deacetylcalonectrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe